Ligand profile

ZINC4552295

Virtual-screening candidate from ZINC.

Bound to: VK055_4295 — peptidase M16 inactive domain protein

Via homolog UniProt P14735 Formula C₂₄H₂₆N₄O₅
Tanimoto 0.58
Mol. weight 450.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4552295
UniProt (similar protein)
P14735
Tanimoto
0.585
Target protein
VK055_4295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.50 Da
LogP (Crippen) 2.15
H-bond donors 3
H-bond acceptors 6
TPSA 122.41 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 33
Fraction sp³ C 0.25
Formula C₂₄H₂₆N₄O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 122.4
  • −1 ≤ LogP ≤ 5 2.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.5
  • LogP ≤ 5 2.15
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 122.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1
InChI 
InChI=1S/C24H26N4O5/c1-32-23(30)21(12-17-8-4-2-5-9-17)27-22(29)20(13-19-14-25-16-26-19)28-24(31)33-15-18-10-6-3-7-11-18/h2-11,14,16,20-21H,12-13,15H2,1H3,(H,25,26)(H,27,29)(H,28,31)/t20-,21-/m1/s1
InChIKey 
YNLHSCNDKQVZDZ-NHCUHLMSSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
MGH
Homolog
P14735

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4295.

PDB 16

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 12

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)